CID 155802382

Dtxsid301047799

Structural Information

Molecular Formula
C52H72N10O13
SMILES
CCCCCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCC(=O)N)O)CC3=CC=CC=C3)C)CC4=CNC5=CC=CC=C54)C(C)C)C
InChI
InChI=1S/C52H72N10O13/c1-7-8-10-19-40(65)55-27-41(66)58-44(29(4)63)48(70)60-45-30(5)75-52(74)43(28(2)3)59-47(69)37(25-32-26-54-34-18-14-13-17-33(32)34)61(6)51(73)38(24-31-15-11-9-12-16-31)62-42(67)23-21-36(50(62)72)57-46(68)35(56-49(45)71)20-22-39(53)64/h9,11-18,26,28-30,35-38,42-45,54,63,67H,7-8,10,19-25,27H2,1-6H3,(H2,53,64)(H,55,65)(H,56,71)(H,57,68)(H,58,66)(H,59,69)(H,60,70)/t29-,30+,35+,36+,37+,38+,42-,43+,44+,45+/m1/s1
InChIKey
VREBHIIBSKFJFH-OAYDWUBUSA-N
Compound name
N-[2-[[(2S,3R)-1-[[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1044.5281 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.5354 315.8
[M+Na]+ 1067.5173 316.2
[M-H]- 1043.5208 309.0
[M+NH4]+ 1062.5619 313.7
[M+K]+ 1083.4913 300.7
[M+H-H2O]+ 1027.5254 286.6
[M+HCOO]- 1089.5263 313.3
[M+CH3COO]- 1103.5420 315.1
[M+Na-2H]- 1065.5028 327.7
[M]+ 1044.5276 334.5
[M]- 1044.5286 334.5
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.