CID 10865453

Antanapeptin d

Structural Information

Molecular Formula
C40H58N4O8
SMILES
CC1C(OC(=O)[C@@H](N(C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](NC1=O)C(C)C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)CCCC#C
InChI
InChI=1S/C40H58N4O8/c1-11-12-14-21-31-27(8)35(45)41-32(24(2)3)37(47)42(9)30(23-28-18-15-13-16-19-28)39(49)52-34(26(6)7)38(48)44-22-17-20-29(44)36(46)43(10)33(25(4)5)40(50)51-31/h1,13,15-16,18-19,24-27,29-34H,12,14,17,20-23H2,2-10H3,(H,41,45)/t27?,29-,30-,31?,32-,33-,34-/m0/s1
InChIKey
HGDNKULJQQBFCT-DQNVORKUSA-N
Compound name
(3S,6S,9S,16S,19S)-6-benzyl-7,12,17-trimethyl-13-pent-4-ynyl-3,9,16-tri(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

0
References

10
Patents

722.4255 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.43278 259.1
[M+Na]+ 745.41472 262.8
[M-H]- 721.41822 257.3
[M+NH4]+ 740.45932 248.5
[M+K]+ 761.38866 257.6
[M+H-H2O]+ 705.42276 248.4
[M+HCOO]- 767.42370 251.1
[M+CH3COO]- 781.43935 281.3
[M+Na-2H]- 743.40017 240.2
[M]+ 722.42495 250.6
[M]- 722.42605 250.6
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

patents stripe