CID 6478863

(2-adamantylmethylamino)-amino-(2-amino-2-oxo-ethyl)-chloro-hexahydroxy-n-methyl-pentaoxo-[?]carboxamide

Structural Information

Molecular Formula
C58H60ClN9O15
SMILES
CNC(=O)[C@@H]1C2=CC(=C(C(=C2C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC=C(C=C5)OC6=C(C7=CC(=C6)[C@H](C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C8=CC(=C(O7)C=C8)Cl)O)N)CC(=O)N)O)O)C(=O)N1)O)O)NCC9C1CC2CC(C1)CC9C2)O
InChI
InChI=1S/C58H60ClN9O15/c1-62-55(78)46-32-19-37(70)47(63-21-33-27-11-22-10-23(13-27)14-28(33)12-22)52(75)42(32)31-15-25(4-8-36(31)69)44-56(79)68-48(58(81)67-46)50(73)24-2-6-30(7-3-24)82-39-17-29-18-40(51(39)74)83-38-9-5-26(16-34(38)59)49(72)43(61)54(77)64-35(20-41(60)71)53(76)65-45(29)57(80)66-44/h2-9,15-19,22-23,27-28,33,35,43-46,48-50,63,69-70,72-75H,10-14,20-21,61H2,1H3,(H2,60,71)(H,62,78)(H,64,77)(H,65,76)(H,66,80)(H,67,81)(H,68,79)/t22?,23?,27?,28?,33?,35-,43+,44+,45+,46-,48-,49+,50+/m0/s1
InChIKey
NJLSYLOBUZGGKT-LOZGJBTCSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-36-(2-adamantylmethylamino)-19-amino-22-(2-amino-2-oxoethyl)-15-chloro-2,18,32,35,37,48-hexahydroxy-N-methyl-20,23,26,42,44-pentaoxo-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

1157.3898 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1158.3971 302.6
[M+Na]+ 1180.3790 314.6
[M-H]- 1156.3825 301.3
[M+NH4]+ 1175.4236 305.8
[M+K]+ 1196.3530 301.5
[M+H-H2O]+ 1140.3871 297.6
[M+HCOO]- 1202.3880 306.0
[M+CH3COO]- 1216.4037 306.8
[M+Na-2H]- 1178.3645 306.6
[M]+ 1157.3893 314.3
[M]- 1157.3903 314.3
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.