CID 155802416

Dtxsid401334713

Structural Information

Molecular Formula
C51H76N8O16S
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)CCCCN)NC(=O)[C@@H](CCC4=CC=C(C=C4)O)NC(=O)[C@@H](COS(=O)(=O)O)OC)C
InChI
InChI=1S/C51H76N8O16S/c1-8-29(3)41-51(69)75-31(5)42(57-45(63)36(23-20-32-18-21-34(60)22-19-32)53-47(65)39(73-7)28-74-76(70,71)72)48(66)54-35(17-13-14-26-52)44(62)55-37-24-25-40(61)59(49(37)67)43(30(4)9-2)50(68)58(6)38(46(64)56-41)27-33-15-11-10-12-16-33/h10-12,15-16,18-19,21-22,29-31,35-43,60-61H,8-9,13-14,17,20,23-28,52H2,1-7H3,(H,53,65)(H,54,66)(H,55,62)(H,56,64)(H,57,63)(H,70,71,72)/t29-,30+,31-,35-,36+,37-,38-,39+,40+,41-,42-,43+/m0/s1
InChIKey
XIRMQYOQMRLRBE-OXMFHIGUSA-N
Compound name
[(2R)-3-[[(2R)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-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

1088.51 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.5173 318.4
[M+Na]+ 1111.4992 320.3
[M-H]- 1087.5027 312.9
[M+NH4]+ 1106.5438 316.8
[M+K]+ 1127.4732 298.9
[M+H-H2O]+ 1071.5073 291.2
[M+HCOO]- 1133.5082 316.6
[M+CH3COO]- 1147.5239 318.5
[M+Na-2H]- 1109.4847 334.5
[M]+ 1088.5095 335.3
[M]- 1088.5105 335.3
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.