CID 155802188

[3-[[(2s,5s,11s,12s,15s,18s,21r)-5-benzyl-8-[(2r)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate

Structural Information

Molecular Formula
C39H61N9O14S
SMILES
CC[C@@H](C)C1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)C(C)C)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)O)C
InChI
InChI=1S/C39H61N9O14S/c1-7-21(4)29-38(57)62-22(5)30(46-34(53)27(49)19-61-63(58,59)60)35(54)43-24(14-11-17-42-39(40)41)32(51)44-25-15-16-28(50)48(36(25)55)31(20(2)3)37(56)47(6)26(33(52)45-29)18-23-12-9-8-10-13-23/h8-10,12-13,20-22,24-31,49-50H,7,11,14-19H2,1-6H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H4,40,41,42)(H,58,59,60)/t21-,22+,24+,25+,26+,27?,28-,29?,30+,31+/m1/s1
InChIKey
MCHKPVCODNVXBZ-GHCFYIALSA-N
Compound name
[3-[[(2S,5S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

911.4059 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.41318 292.0
[M+Na]+ 934.39512 292.3
[M-H]- 910.39862 283.7
[M+NH4]+ 929.43972 289.4
[M+K]+ 950.36906 274.3
[M+H-H2O]+ 894.40316 266.0
[M+HCOO]- 956.40410 289.8
[M+CH3COO]- 970.41975 292.3
[M+Na-2H]- 932.38057 307.3
[M]+ 911.40535 305.1
[M]- 911.40645 305.1
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.