CID 16133950

562105-24-2

Structural Information

Molecular Formula
C72H76ClN11O16
SMILES
CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O)OC5=CC=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=CC(=C(C(=C7C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)O)CN9CCN(CC9)CC1=CC=C(C=C1)C1=CC=CC=C1)O)C(=O)NC)O)Cl)O)NC
InChI
InChI=1S/C72H76ClN11O16/c1-35(2)26-48(75-3)66(92)81-61-63(89)41-17-21-52(47(73)28-41)100-54-30-42-29-53(65(54)91)99-43-18-14-39(15-19-43)62(88)60-72(98)80-59(68(94)76-4)45-31-51(86)46(34-84-24-22-83(23-25-84)33-36-10-12-38(13-11-36)37-8-6-5-7-9-37)64(90)56(45)44-27-40(16-20-50(44)85)57(69(95)82-60)79-70(96)58(42)78-67(93)49(32-55(74)87)77-71(61)97/h5-21,27-31,35,48-49,57-63,75,85-86,88-91H,22-26,32-34H2,1-4H3,(H2,74,87)(H,76,94)(H,77,97)(H,78,93)(H,79,96)(H,80,98)(H,81,92)(H,82,95)/t48-,49+,57-,58-,59+,60+,61-,62-,63-/m1/s1
InChIKey
VEXBYERNVCHIIZ-XJHBYDRLSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15-chloro-2,18,32,35,37,48-hexahydroxy-N-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methyl]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34,36,38,46-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1385.516 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1386.5233 302.0
[M+Na]+ 1408.5052 313.4
[M-H]- 1384.5087 299.1
[M+NH4]+ 1403.5498 304.2
[M+K]+ 1424.4792 294.2
[M+H-H2O]+ 1368.5133 288.2
[M+HCOO]- 1430.5142 304.4
[M+CH3COO]- 1444.5299 305.4
[M+Na-2H]- 1406.4907 307.8
[M]+ 1385.5155 319.2
[M]- 1385.5165 319.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.