CID 45104032

Hantupeptin c

Structural Information

Molecular Formula
C41H64N4O8
SMILES
CCCCC[C@H]1[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O1)C(C)C)C)CC3=CC=CC=C3)[C@@H](C)CC)C)C(C)C)C
InChI
InChI=1S/C41H64N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)44(10)35(27(7)12-2)41(51)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)43(9)34(26(5)6)40(50)52-31/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46)/t27-,28+,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
CQEZMRWKVFFGKE-MJZFXANDSA-N
Compound name
(3S,6S,9S,12R,13S,16S,19S)-3-benzyl-6-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.4724 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.47968 278.9
[M+Na]+ 763.46162 279.5
[M-H]- 739.46512 280.4
[M+NH4]+ 758.50622 267.5
[M+K]+ 779.43556 277.1
[M+H-H2O]+ 723.46966 274.7
[M+HCOO]- 785.47060 273.7
[M+CH3COO]- 799.48625 288.3
[M+Na-2H]- 761.44707 258.5
[M]+ 740.47185 277.0
[M]- 740.47295 277.0
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.