CID 146682035

Brunsvicamide c

Structural Information

Molecular Formula
C45H64N8O10
SMILES
CC[C@@H](C)[C@H](C(=O)O)NC(=O)N[C@H]1CCCCNC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CC(C)C)C)CC(=O)C2=CC=CC=C2NC=O)CC3=CC=CC=C3
InChI
InChI=1S/C45H64N8O10/c1-8-28(6)38(44(61)62)52-45(63)50-32-20-14-15-21-46-39(56)33(23-29-16-10-9-11-17-29)48-41(58)35(24-36(55)30-18-12-13-19-31(30)47-25-54)53(7)43(60)34(22-26(2)3)49-42(59)37(27(4)5)51-40(32)57/h9-13,16-19,25-28,32-35,37-38H,8,14-15,20-24H2,1-7H3,(H,46,56)(H,47,54)(H,48,58)(H,49,59)(H,51,57)(H,61,62)(H2,50,52,63)/t28-,32+,33+,34+,35-,37+,38-/m1/s1
InChIKey
HQMATMGVGJKSPD-MMHNDARSSA-N
Compound name
(2R,3R)-2-[[(3S,6R,9S,12S,15S)-3-benzyl-6-[2-(2-formamidophenyl)-2-oxoethyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

876.47455 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.48183 299.5
[M+Na]+ 899.46377 301.3
[M-H]- 875.46727 293.1
[M+NH4]+ 894.50837 297.5
[M+K]+ 915.43771 279.1
[M+H-H2O]+ 859.47181 266.6
[M+HCOO]- 921.47275 297.7
[M+CH3COO]- 935.48840 300.0
[M+Na-2H]- 897.44922 313.5
[M]+ 876.47400 318.8
[M]- 876.47510 318.8
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.