CID 25210138

Hantupeptin a

Structural Information

Molecular Formula
C41H60N4O8
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@H](C(C(=O)N[C@H](C(=O)N1C)C(C)C)C)CCCC#C)C(C)C)C)CC3=CC=CC=C3
InChI
InChI=1S/C41H60N4O8/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/h1,14,16-17,19-20,25-28,30-35H,12-13,15,18,21-24H2,2-10H3,(H,42,46)/t27-,28?,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
QEERUAVEBIAUIV-QUIBGUPGSA-N
Compound name
(3S,6S,9S,13S,16S,19S)-3-benzyl-6-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-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

3
References

2
Patents

736.4411 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.44838 262.3
[M+Na]+ 759.43032 265.6
[M-H]- 735.43382 260.4
[M+NH4]+ 754.47492 251.2
[M+K]+ 775.40426 260.2
[M+H-H2O]+ 719.43836 251.4
[M+HCOO]- 781.43930 254.0
[M+CH3COO]- 795.45495 283.7
[M+Na-2H]- 757.41577 243.0
[M]+ 736.44055 254.1
[M]- 736.44165 254.1
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