CID 73294592

Crocapeptin a3

Structural Information

Molecular Formula
C49H70N8O12
SMILES
CCC(C)C(=O)N[C@@H](CCC(=O)N)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)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C49H70N8O12/c1-9-28(6)42(61)51-33(19-21-38(50)59)43(62)55-41-29(7)69-49(68)40(27(4)5)54-45(64)36(24-31-15-17-32(58)18-16-31)56(8)48(67)37(25-30-13-11-10-12-14-30)57-39(60)22-20-34(47(57)66)52-44(63)35(23-26(2)3)53-46(41)65/h10-18,26-29,33-37,39-41,58,60H,9,19-25H2,1-8H3,(H2,50,59)(H,51,61)(H,52,63)(H,53,65)(H,54,64)(H,55,62)/t28?,29-,33+,34+,35+,36+,37+,39-,40+,41+/m1/s1
InChIKey
FWWRDJAVEXRNBT-YONRGIGPSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-2-(2-methylbutanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

962.5113 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.51858 312.8
[M+Na]+ 985.50052 313.5
[M-H]- 961.50402 306.4
[M+NH4]+ 980.54512 310.7
[M+K]+ 1001.4745 293.0
[M+H-H2O]+ 945.50856 284.0
[M+HCOO]- 1007.5095 310.7
[M+CH3COO]- 1021.5252 312.8
[M+Na-2H]- 983.48597 328.9
[M]+ 962.51075 331.6
[M]- 962.51185 331.6
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.