CID 155802353

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

Structural Information

Molecular Formula
C45H64N6O15S
SMILES
CC[C@@H](C)[C@H]1C(=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@H](C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)[C@@H](COS(=O)(=O)O)OC)C
InChI
InChI=1S/C45H64N6O15S/c1-8-25(3)36-45(60)66-27(5)37(49-41(56)34(64-7)24-65-67(61,62)63)42(57)46-31(20-17-28-15-18-30(52)19-16-28)39(54)47-32-21-22-35(53)51(43(32)58)38(26(4)9-2)44(59)50(6)33(40(55)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-53H,8-9,17,20-24H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H,61,62,63)/t25-,26-,27+,31+,32+,33-,34-,35-,36+,37+,38+/m1/s1
InChIKey
UGFHKRCKPZSIIX-HKDLZGAVSA-N
Compound name
[(2R)-3-[[(2S,5R,8S,11S,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

960.41504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.42232 294.3
[M+Na]+ 983.40426 298.0
[M-H]- 959.40776 287.2
[M+NH4]+ 978.44886 292.6
[M+K]+ 999.37820 274.2
[M+H-H2O]+ 943.41230 268.4
[M+HCOO]- 1005.4132 293.2
[M+CH3COO]- 1019.4289 295.8
[M+Na-2H]- 981.38971 304.5
[M]+ 960.41449 308.1
[M]- 960.41559 308.1
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.