CID 16204751

Teicoplanin aglycon, 38-(4-decanoylamino-butyl)carbamyl-

Structural Information

Molecular Formula
C72H73Cl2N9O18
SMILES
CCCCCCCCCC(=O)NCCCCNC(=O)[C@@H]1C2=C(C(=CC(=C2)O)O)C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N4)C=C8)Cl)Cl)O)C(=O)N1)O
InChI
InChI=1S/C72H73Cl2N9O18/c1-2-3-4-5-6-7-8-11-56(89)76-20-9-10-21-77-68(94)62-44-32-41(85)33-50(88)57(44)43-26-36(14-16-48(43)86)59-69(95)83-63(72(98)82-62)64(90)37-15-19-52(46(74)27-37)101-55-30-39-29-54(65(55)91)100-51-18-12-34(22-45(51)73)23-47-66(92)79-60(70(96)81-61(39)71(97)80-59)38-24-40(84)31-42(25-38)99-53-28-35(13-17-49(53)87)58(75)67(93)78-47/h12-19,22,24-33,47,58-64,84-88,90-91H,2-11,20-21,23,75H2,1H3,(H,76,89)(H,77,94)(H,78,93)(H,79,92)(H,80,97)(H,81,96)(H,82,98)(H,83,95)/t47-,58-,59-,60+,61-,62+,63+,64-/m1/s1
InChIKey
GNOKZDXBFJSKDX-IAJWYUDSSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-N-[4-(decanoylamino)butyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1421.4451 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1422.4524 298.9
[M+Na]+ 1444.4343 312.8
[M-H]- 1420.4378 297.7
[M+NH4]+ 1439.4789 302.3
[M+K]+ 1460.4083 294.0
[M+H-H2O]+ 1404.4424 290.0
[M+HCOO]- 1466.4433 302.6
[M+CH3COO]- 1480.4590 303.5
[M+Na-2H]- 1442.4198 304.3
[M]+ 1421.4446 312.9
[M]- 1421.4456 312.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.