CID 155802040

Dtxsid101047262

Structural Information

Molecular Formula
C54H77N7O17S
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)CC4CC[C@H](C=C4)O)NC(=O)[C@@H](CCC5=CC=C(C=C5)O)NC(=O)[C@H](COS(=O)(=O)O)OC)C
InChI
InChI=1S/C54H77N7O17S/c1-8-30(3)44-54(72)78-32(5)45(59-47(65)38(24-19-33-15-20-36(62)21-16-33)55-50(68)42(76-7)29-77-79(73,74)75)51(69)57-40(27-35-17-22-37(63)23-18-35)48(66)56-39-25-26-43(64)61(52(39)70)46(31(4)9-2)53(71)60(6)41(49(67)58-44)28-34-13-11-10-12-14-34/h10-17,20-22,30-32,35,37-46,62-64H,8-9,18-19,23-29H2,1-7H3,(H,55,68)(H,56,66)(H,57,69)(H,58,67)(H,59,65)(H,73,74,75)/t30-,31+,32-,35?,37-,38+,39-,40-,41-,42-,43+,44-,45-,46+/m0/s1
InChIKey
DZGWKZQZDPEAAS-NNGYWCRXSA-N
Compound name
[(2S)-3-[[(2R)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-15-[[(4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-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]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1127.5096 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1128.5169 319.2
[M+Na]+ 1150.4988 321.9
[M-H]- 1126.5023 314.4
[M+NH4]+ 1145.5434 317.8
[M+K]+ 1166.4728 299.3
[M+H-H2O]+ 1110.5069 291.6
[M+HCOO]- 1172.5078 317.7
[M+CH3COO]- 1186.5235 319.6
[M+Na-2H]- 1148.4843 334.5
[M]+ 1127.5091 336.4
[M]- 1127.5101 336.4
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.