CID 155802042

Dtxsid901047266

Structural Information

Molecular Formula
C52H73N9O12
SMILES
CCCCCC(=O)N[C@@H](CCC(=O)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)CCCCN)O)CC3=CC=CC=C3)C)CC4=CNC5=CC=CC=C54)C(C)C)C
InChI
InChI=1S/C52H73N9O12/c1-6-7-9-21-41(62)55-37(23-25-43(64)65)47(67)59-45-31(4)73-52(72)44(30(2)3)58-48(68)39(28-33-29-54-35-19-13-12-18-34(33)35)60(5)51(71)40(27-32-16-10-8-11-17-32)61-42(63)24-22-38(50(61)70)57-46(66)36(56-49(45)69)20-14-15-26-53/h8,10-13,16-19,29-31,36-40,42,44-45,54,63H,6-7,9,14-15,20-28,53H2,1-5H3,(H,55,62)(H,56,69)(H,57,66)(H,58,68)(H,59,67)(H,64,65)/t31-,36-,37-,38-,39-,40-,42+,44-,45-/m0/s1
InChIKey
DZYIOZFQWKUHBQ-ZNOXHDIESA-N
Compound name
(4S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(4-aminobutyl)-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]-4-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1015.53784 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.5451 311.3
[M+Na]+ 1038.5271 313.3
[M-H]- 1014.5306 303.0
[M+NH4]+ 1033.5717 309.1
[M+K]+ 1054.5010 296.4
[M+H-H2O]+ 998.53510 282.9
[M+HCOO]- 1060.5360 309.1
[M+CH3COO]- 1074.5517 311.1
[M+Na-2H]- 1036.5125 320.1
[M]+ 1015.5373 327.7
[M]- 1015.5384 327.7
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.