CID 134152487

Caldoramide

Structural Information

Molecular Formula
C37H59N5O6
SMILES
CC[C@H](C)[C@@H](C(=O)N1[C@H](C(=CC1=O)OC)CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C37H59N5O6/c1-14-25(8)33(37(47)42-27(28(48-13)21-29(42)43)20-26-18-16-15-17-19-26)41(12)36(46)32(24(6)7)40(11)35(45)30(22(2)3)38-34(44)31(23(4)5)39(9)10/h15-19,21-25,27,30-33H,14,20H2,1-13H3,(H,38,44)/t25-,27-,30-,31-,32-,33-/m0/s1
InChIKey
MQACVRQXFMGXAV-VAJPBVADSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S,3S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

669.44653 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.45381 248.8
[M+Na]+ 692.43575 273.9
[M-H]- 668.43925 267.9
[M+NH4]+ 687.48035 277.8
[M+K]+ 708.40969 270.1
[M+H-H2O]+ 652.44379 259.9
[M+HCOO]- 714.44473 234.7
[M+CH3COO]- 728.46038 298.8
[M+Na-2H]- 690.42120 246.2
[M]+ 669.44598 247.5
[M]- 669.44708 247.5
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.