CID 45379965

Molassamide

Structural Information

Molecular Formula
C48H66N8O13
SMILES
CCCC(=O)N[C@@H](C)C(=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(=C/C)/NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C48H66N8O13/c1-9-14-36(59)49-26(5)41(61)53-39(27(6)57)44(64)54-40-28(7)69-48(68)38(25(3)4)52-43(63)34(23-30-17-19-31(58)20-18-30)55(8)47(67)35(24-29-15-12-11-13-16-29)56-37(60)22-21-33(46(56)66)51-42(62)32(10-2)50-45(40)65/h10-13,15-20,25-28,33-35,37-40,57-58,60H,9,14,21-24H2,1-8H3,(H,49,59)(H,50,65)(H,51,62)(H,52,63)(H,53,61)(H,54,64)/b32-10-/t26-,27+,28+,33-,34-,35-,37+,38-,39-,40-/m0/s1
InChIKey
KXSGCAPYMUMVSH-VFYPFKDGSA-N
Compound name
(2S,3R)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

962.4749 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.48218 309.3
[M+Na]+ 985.46412 309.4
[M-H]- 961.46762 302.8
[M+NH4]+ 980.50872 306.9
[M+K]+ 1001.4381 289.3
[M+H-H2O]+ 945.47216 280.5
[M+HCOO]- 1007.4731 307.0
[M+CH3COO]- 1021.4888 309.1
[M+Na-2H]- 983.44957 325.0
[M]+ 962.47435 326.3
[M]- 962.47545 326.3
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

patents stripe